Bikukulin

Bikukulin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	485-49-4^Y
ATC kod	none
PubChem	CID 10237
IUPHAR/BPS	2312
ChemSpider	9820^Y
UNII	Y37615DVKC^Y
ChEBI	CHEBI:3092^Y
ChEMBL	CHEMBL417990^Y
Hemijski podaci
Formula	C₂₀H₁₇NO₆
Molarna masa	367,352
SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45
InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1^Y Key:IYGYMKDQCDOMRE-ZWKOTPCHSA-N^Y

Bikukulin je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 367,352 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	0
Broj rotacionih veza	1
Particioni koeficijent^[1] (ALogP)	2,8
Rastvorljivost^[2] (logS, log(mol/L))	-2,5
Polarna površina^[3] (PSA, Å²)	66,5

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.